BR3
概要
表記: | (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE |
組成式: | C11 H14 O3 P |
電荷: | -1 |
化学式量: | 225.201 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | {[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate |
OpenEye OEToolkits | 1.5.0 | [(2S)-6-methylchroman-2-yl]methylphosphinate |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | [O-]P(=O)CC2Oc1ccc(cc1CC2)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O |
SMILES | CACTVS | 3.341 | Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-] |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc2c(c1)CCC(O2)CP(=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1 |
InChIKey | InChI | 1.03 | QTHZTDVLJRQOGF-JTQLQIEISA-M |